PUBCHEM-ZINC05159849

MMsINC code: MMs03215616

• Type: Ionized
• Formula: C₉H₂₃N₃O+2
• SMILES: O=C(N(CCCC[NH3+])CCC[NH3+])C
• InChI: InChI=1/C9H21N3O/c1-9(13)12(8-4-6-11)7-3-2-5-10/h2-8,10-11H2,1H3/p+2

Potential Energy
Epot(MMFF94)=7.06428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.303 g/mol
• logS: 0.39627
• SlogP: -1.511
• Reactive groups: 0

Topological Properties

• Globularity: 0.0649394
• Sterimol/B1: 2.50502
• Sterimol/B2: 2.87072
• Sterimol/B3: 3.28288
• Sterimol/B4: 6.82925
• Sterimol/L: 14.1798

Surface and Volume Properties

• Accessible surface: 462.743
• Positive charged surface: 402.217
• Negative charged surface: 60.5265
• Volume: 214.625
• Hydrophobic surface: 263.224
• Hydrophilic surface: 199.519

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1